
 CHEMBL284183

 94 99  0  0  0  0  0  0  0  0999 V2000
    7.1804    2.6220   -0.2865 C   0  0  0  0  0
    6.0955    1.6529   -0.2264 N   0  0  0  0  0
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   11.5646   -8.1000   -2.1452 H   0  0  0  0  0
   10.1862   -9.1281   -4.5550 H   0  0  0  0  0
   11.9283   -8.9099   -4.3024 H   0  0  0  0  0
   11.5959   -6.4183   -4.3589 H   0  0  0  0  0
    9.8703   -6.6441   -4.6479 H   0  0  0  0  0
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   13.8479   -9.4336   -7.6827 H   0  0  0  0  0
   15.1055   -9.1827   -9.8012 H   0  0  0  0  0
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   12.4111   -5.3922   -8.0649 H   0  0  0  0  0
   14.6126   -4.6396  -10.9503 H   0  0  0  0  0
   13.7211   -3.9685   -9.6112 H   0  0  0  0  0
   12.4340   -2.4860  -10.8000 H   0  0  0  0  0
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   11.4093   -5.4137  -12.7904 H   0  0  0  0  0
   12.5346   -6.5178  -12.0643 H   0  0  0  0  0
    2.3046    2.9584   -1.5918 H   0  0  0  0  0
    0.3998    3.3851   -3.0898 H   0  0  0  0  0
   -0.7260    1.5053   -4.2521 H   0  0  0  0  0
    0.0646   -0.8214   -3.9046 H   0  0  0  0  0
    1.9610   -1.2764   -2.3836 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 52  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL284183

>  <PubChem CID>
44280116

>  <Formula>
C40H44N6O4

>  <Molecular Weight>
672.830000

>  <IUPAC Name>
2-[3-[[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)NC3=CC=CC(=C3)CC(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5)C6=CC=CC=C6

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N[C@H](C1=O)NC(=O)NC3=CC=CC(=C3)CC(=O)NCCCOC4=CC=CC(=C4)CN5CCCCC5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C40H44N6O4/c1-45-35-20-7-6-19-34(35)37(31-15-4-2-5-16-31)43-38(39(45)48)44-40(49)42-32-17-10-13-29(25-32)27-36(47)41-21-12-24-50-33-18-11-14-30(26-33)28-46-22-8-3-9-23-46/h2,4-7,10-11,13-20,25-26,38H,3,8-9,12,21-24,27-28H2,1H3,(H,41,47)(H2,42,44,49)/t38-/m0/s1

>  <InChI Key>
PMGJGWUEROWQJW-LHEWISCISA-N

